2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

C24H33FIN5O — CID 111326531

About 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111326531) has the molecular formula C24H33FIN5O and a molecular weight of 553.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111326531
• Molecular Formula: C24H33FIN5O
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.17
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(/NCC(Cc1ccc(F)cc1)C(N)=O)NCC(c1ccccc1)N1CCCC1.I
• InChI: InChI=1S/C24H32FN5O.HI/c1-27-24(28-16-20(23(26)31)15-18-9-11-21(25)12-10-18)29-17-22(30-13-5-6-14-30)19-7-3-2-4-8-19;/h2-4,7-12,20,22H,5-6,13-17H2,1H3,(H2,26,31)(H2,27,28,29);1H
• InChIKey: KHRKEKZZTJKIBA-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 82.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111326531) is 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCC(Cc1ccc(F)cc1)C(N)=O)NCC(c1ccccc1)N1CCCC1.I.

What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is KHRKEKZZTJKIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O.HI/c1-27-24(28-16-20(23(26)31)15-18-9-11-21(25)12-10-18)29-17-22(30-13-5-6-14-30)19-7-3-2-4-8-19;/h2-4,7-12,20,22H,5-6,13-17H2,1H3,(H2,26,31)(H2,27,28,29);1H.

What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?

2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 553.46 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111326531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).